CID 85231

15990-43-9

Structural Information

Molecular Formula

C₁₃H₁₂NO₂

SMILES

C1=CC=C(C=C1)C[N+]2=CC=CC(=C2)C(=O)O

InChI

InChI=1S/C13H11NO2/c15-13(16)12-7-4-8-14(10-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2/p+1

InChIKey

AVWFAACIXBQMBF-UHFFFAOYSA-O

Compound name

1-benzylpyridin-1-ium-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 195
Patents: 214.0868 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	215.09408	145.0
[M+Na]+	237.07602	161.6
[M+NH4]+	232.12062	154.3
[M+K]+	253.04996	155.2
[M-H]-	213.07952	150.2
[M+Na-2H]-	235.06147	155.5
[M]+	214.08625	149.2
[M]-	214.08735	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe